7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole

C19H11F5N2O — CID 90870772

IUPAC7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccncc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2c1
InChIInChI=1S/C19H11F5N2O/c1-27-9-2-3-10-11-4-5-25-7-14(11)26(13(10)6-9)8-12-15(20)17(22)19(24)18(23)16(12)21/h2-7H,8H2,1H3
InChIKeyBHMKIUJNDSYFAC-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.94
Rot. Bonds3

About 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole

7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole (PubChem CID 90870772) has the molecular formula C19H11F5N2O and a molecular weight of 378.30 g/mol. Its IUPAC name is 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole
PubChem CID90870772
Molecular FormulaC19H11F5N2O
Molecular Weight378.30 g/mol
Exact Mass378.08
IUPAC Name7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccncc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2c1
InChIInChI=1S/C19H11F5N2O/c1-27-9-2-3-10-11-4-5-25-7-14(11)26(13(10)6-9)8-12-15(20)17(22)19(24)18(23)16(12)21/h2-7H,8H2,1H3
InChIKeyBHMKIUJNDSYFAC-UHFFFAOYSA-N
XLogP4.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-7-methoxypyrido[3,4-b]indole
CID 68940620
6-methoxy-9-[(3-methoxyphenyl)methyl]pyrido[3,4-b]indole
CID 134505246
6-methoxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indole
CID 170621370
S-[4-[(6-methoxypyrido[3,4-b]indol-9-yl)methyl]phenyl]thiohydroxylamine
CID 174303203
(6-methoxypyrido[3,4-b]indol-9-yl)-phenylmethanone
CID 134495390
7-methoxy-9-[6-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539519
2-(7-methoxy-5-methylpyrido[3,4-b]indol-9-yl)-N,N-dimethylethanamine
CID 90460342
9-[[1-[(E)-3-(3,4-difluorophenyl)prop-2-enyl]triazol-4-yl]methyl]-7-methoxy-1-methylpyrido[3,4-b]indole
CID 155563269
9-[2-(7-ethoxypyrido[3,4-b]indol-9-yl)ethyl]-2H-pyrido[3,4-b]indol-7-one
CID 135188409
3-(2,7-dimethoxycarbazol-9-yl)-N,N-dimethylpropan-1-amine
CID 58544929
2-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)acetamide
CID 155541088
2,7-dimethoxy-9-(4-methylsulfanylbutyl)carbazole
CID 177244516

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole?
The IUPAC name of 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole (CID 90870772) is 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole.
What is the SMILES notation for 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole?
The canonical SMILES for 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole is COc1ccc2c3ccncc3n(Cc3c(F)c(F)c(F)c(F)c3F)c2c1.
What is the InChIKey of 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole?
The InChIKey is BHMKIUJNDSYFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N2O/c1-27-9-2-3-10-11-4-5-25-7-14(11)26(13(10)6-9)8-12-15(20)17(22)19(24)18(23)16(12)21/h2-7H,8H2,1H3.
What are the key properties of 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole?
7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole has a molecular weight of 378.30 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole is sourced from PubChem (CID 90870772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).